Information card for entry 1512168

Structure parameters

• Formula: C14 H11 Br3 N2 O
• Calculated formula: C14 H11 Br3 N2 O
• SMILES: Br[C@H]1C=C[C@]2(N=CC(=O)N2c2ccccc2)[C@H](Br)[C@@H]1Br.Br[C@@H]1C=C[C@@]2(N=CC(=O)N2c2ccccc2)[C@@H](Br)[C@H]1Br
• Title of publication: Photoinduced and N-Bromosuccinimide-Mediated Cyclization of 2-Azido-N-phenylacetamides.
• Authors of publication: Li, Zhan-Shan; Wang, Wei-Xia; Yang, Ji-Dong; Wu, Yue-Wei; Zhang, Wei
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3820 - 3823
• a: 10.5051 ± 0.0002 Å
• b: 10.4063 ± 0.0002 Å
• c: 14.7156 ± 0.0003 Å
• α: 90°
• β: 107.786 ± 0.002°
• γ: 90°
• Cell volume: 1531.81 ± 0.05 ų
• Cell temperature: 293.27 ± 0.1 K
• Ambient diffraction temperature: 293.27 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No